2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)phenol hydrate

• ChemBase ID: 15264
• Molecular Formular: C12H4F8O3
• Molecular Mass: 348.1455856
• Monoisotopic Mass: 348.00326975
• SMILES: c1(c(c(c(c(c1F)c1c(c(c(c(c1F)F)O)F)F)F)F)O)F.O
• Canonical SMILES: Fc1c(c2c(F)c(F)c(c(c2F)F)O)c(F)c(c(c1F)O)F.O
• InChI: InChI=1S/C12H2F8O2.H2O/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;/h21-22H;1H2
• InChIKey: TYCYMOVGXPVZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)phenol hydrate
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)phenol hydrate
• Synonyms: 4,4'-Di(hydroxy)octafluorobiphenyl hydrate; 2,2',3,3',5,5',6,6'-Octafluoro-4,4'-biphenol monohydrate; 2,2′,3,3′,5,5′,6,6′-Octafluoro-4,4′-biphenol hydrate; 2,2′,3,3′,5,5′,6,6′-八氟-4,4′-双酚 水合物

Database IDs

• CAS Number: 207596-28-9; 205926-99-4
• MDL Number: MFCD00149466
• PubChem SID: 24863578; 160978571
• PubChem CID: 16212415

CALCULATED PROPERTIES

• Log P: 4.154956
• Molar Refractivity: 56.8872 cm^3
• Polarizability: 21.105816 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 5.465722
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7937899
• LogD (pH = 7.4): 1.28103

PROPERTIES

Physical Property

• Melting Point: 209-211 °C(lit.); 209-211°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Linear Formula: HOC6F4C6F4OH · xH2O